FMO DATABASE

FMODB ID: 49N4N

Calculation Name: 2AHU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AHU

Chain ID: A

ChEMBL ID:

UniProt ID: Q8X5X6

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	526
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10323164.284179
FMO2-HF: Nuclear repulsion	10123906.790209
FMO2-HF: Total energy	-199257.49397
FMO2-MP2: Total energy	-199840.528486

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:4:VAL)

Summations of interaction energy for fragment #1(A:4:VAL)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.89	2.168	0.192	-1.12	-2.13	0.003

Interaction energy analysis for fragmet #1(A:4:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.023

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	6	PRO	0	-0.008	0.011	3.826	-0.811	1.155	-0.026	-0.879	-1.061	0.003
4	A	7	PRO	0	0.014	0.008	5.958	0.225	0.225	0.000	0.000	0.000	0.000
5	A	8	ARG	1	0.871	0.918	8.522	-0.478	-0.478	0.000	0.000	0.000	0.000
6	A	9	ILE	0	0.015	0.011	11.965	0.032	0.032	0.000	0.000	0.000	0.000
7	A	10	ASN	0	-0.034	-0.035	14.874	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.039	0.022	16.059	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.919	0.966	16.696	-0.075	-0.075	0.000	0.000	0.000	0.000
10	A	13	VAL	0	0.002	0.002	13.509	0.035	0.035	0.000	0.000	0.000	0.000
11	A	14	PRO	0	-0.010	-0.002	9.564	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	15	VAL	0	-0.032	-0.007	12.221	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.026	-0.006	8.363	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	17	SER	0	-0.009	-0.042	12.995	0.014	0.014	0.000	0.000	0.000	0.000
15	A	18	ALA	0	0.054	0.015	13.174	-0.056	-0.056	0.000	0.000	0.000	0.000
16	A	19	GLN	0	0.043	0.001	13.494	-0.061	-0.061	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.866	-0.895	10.259	-0.376	-0.376	0.000	0.000	0.000	0.000
18	A	21	ALA	0	-0.004	-0.004	8.922	-0.167	-0.167	0.000	0.000	0.000	0.000
19	A	22	VAL	0	0.024	0.000	8.839	-0.219	-0.219	0.000	0.000	0.000	0.000
20	A	23	ASN	0	-0.034	-0.015	7.941	-0.082	-0.082	0.000	0.000	0.000	0.000
21	A	24	TYR	0	-0.050	-0.021	2.699	-0.795	0.103	0.218	-0.200	-0.916	0.000
22	A	25	ILE	0	-0.026	0.005	5.298	-0.606	-0.606	0.000	0.000	0.000	0.000
23	A	26	PRO	0	-0.012	0.002	5.756	0.130	0.130	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.780	-0.877	7.703	-0.500	-0.500	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.910	-0.955	10.614	-0.373	-0.373	0.000	0.000	0.000	0.000
26	A	29	ALA	0	-0.037	0.014	9.032	0.052	0.052	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.003	-0.014	10.747	0.064	0.064	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.036	-0.015	12.125	0.008	0.008	0.000	0.000	0.000	0.000
29	A	32	CYS	0	-0.011	0.001	13.850	0.048	0.048	0.000	0.000	0.000	0.000
30	A	33	VAL	0	-0.035	-0.023	15.978	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	34	LEU	0	-0.002	0.014	18.504	0.022	0.022	0.000	0.000	0.000	0.000
32	A	35	GLY	0	0.042	0.010	20.841	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	36	ALA	0	-0.020	-0.020	24.354	0.004	0.004	0.000	0.000	0.000	0.000
34	A	37	GLY	0	0.023	0.009	27.947	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	38	GLY	0	-0.015	-0.020	30.600	0.004	0.004	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.019	-0.002	27.925	0.002	0.002	0.000	0.000	0.000	0.000
37	A	40	ILE	0	0.013	0.008	27.608	0.000	0.000	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.005	-0.005	23.606	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.707	-0.786	23.064	-0.124	-0.124	0.000	0.000	0.000	0.000
40	A	43	ALA	0	0.019	0.022	18.791	0.004	0.004	0.000	0.000	0.000	0.000
41	A	44	THR	0	-0.011	-0.053	19.927	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.031	-0.021	19.076	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	46	LEU	0	0.026	0.015	13.853	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	47	ILE	0	-0.008	0.001	16.781	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.032	-0.032	19.135	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	49	ALA	0	-0.009	0.001	15.543	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	50	LEU	0	0.003	0.010	13.303	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.020	0.011	15.999	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.790	-0.886	19.430	-0.221	-0.221	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.922	0.975	10.201	0.882	0.882	0.000	0.000	0.000	0.000
51	A	54	TYR	0	-0.032	-0.012	16.583	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.852	0.918	17.920	0.227	0.227	0.000	0.000	0.000	0.000
53	A	56	GLN	0	-0.124	-0.064	18.912	0.010	0.010	0.000	0.000	0.000	0.000
54	A	57	THR	0	-0.057	-0.041	15.504	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	58	GLN	0	-0.060	-0.022	17.735	0.003	0.003	0.000	0.000	0.000	0.000
56	A	59	THR	0	-0.072	-0.011	12.920	-0.052	-0.052	0.000	0.000	0.000	0.000
57	A	60	PRO	0	0.011	-0.015	10.917	0.028	0.028	0.000	0.000	0.000	0.000
58	A	61	ARG	1	0.845	0.855	12.767	0.624	0.624	0.000	0.000	0.000	0.000
59	A	62	ASN	0	-0.017	-0.010	14.505	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	63	LEU	0	0.050	0.029	12.525	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	64	SER	0	0.008	0.015	14.948	0.066	0.066	0.000	0.000	0.000	0.000
62	A	65	ILE	0	-0.027	-0.015	15.756	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	66	ILE	0	0.028	0.004	17.033	0.026	0.026	0.000	0.000	0.000	0.000
64	A	67	SER	0	0.022	-0.010	19.267	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	68	PRO	0	0.006	0.002	20.908	0.006	0.006	0.000	0.000	0.000	0.000
66	A	69	THR	0	0.028	0.012	24.066	0.008	0.008	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.024	0.019	25.582	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.012	0.020	22.499	0.005	0.005	0.000	0.000	0.000	0.000
69	A	72	GLY	0	0.084	0.029	26.699	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.871	-0.954	28.918	-0.082	-0.082	0.000	0.000	0.000	0.000
71	A	74	ARG	1	0.890	0.957	31.932	0.062	0.062	0.000	0.000	0.000	0.000
72	A	75	ALA	0	-0.013	-0.006	32.236	0.003	0.003	0.000	0.000	0.000	0.000
73	A	76	ASP	-1	-0.822	-0.895	29.824	-0.113	-0.113	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.859	0.950	27.693	0.094	0.094	0.000	0.000	0.000	0.000
75	A	78	GLY	0	0.056	0.013	25.593	0.000	0.000	0.000	0.000	0.000	0.000
76	A	79	ILE	0	0.007	-0.006	21.200	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	80	SER	0	-0.010	-0.011	23.480	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	81	PRO	0	-0.013	-0.001	22.682	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.018	-0.013	18.308	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.025	-0.007	21.488	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	84	GLN	0	-0.072	-0.039	21.276	0.011	0.011	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.820	-0.914	22.385	-0.165	-0.165	0.000	0.000	0.000	0.000
83	A	86	GLY	0	0.020	0.029	21.346	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.006	0.018	16.122	-0.032	-0.032	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.023	-0.009	17.488	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.865	0.927	17.799	0.259	0.259	0.000	0.000	0.000	0.000
87	A	90	TRP	0	-0.012	-0.007	19.399	0.020	0.020	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.013	0.004	20.082	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	92	LEU	0	0.014	0.026	21.637	0.014	0.014	0.000	0.000	0.000	0.000
90	A	93	CYS	0	-0.023	-0.021	22.627	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.066	0.046	25.194	0.007	0.007	0.000	0.000	0.000	0.000
92	A	95	HIS	0	-0.029	-0.030	27.814	0.005	0.005	0.000	0.000	0.000	0.000
93	A	96	TRP	0	0.012	0.000	25.863	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.008	0.007	29.729	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	98	GLN	0	-0.123	-0.061	29.359	0.003	0.003	0.000	0.000	0.000	0.000
96	A	99	SER	0	0.041	-0.001	26.734	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	100	PRO	0	-0.020	-0.004	28.501	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	101	ARG	1	0.838	0.908	27.760	0.106	0.106	0.000	0.000	0.000	0.000
99	A	102	ILE	0	0.026	0.013	23.042	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	103	SER	0	0.021	0.003	26.869	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.798	-0.880	29.919	-0.092	-0.092	0.000	0.000	0.000	0.000
102	A	105	LEU	0	-0.022	-0.007	25.021	0.003	0.003	0.000	0.000	0.000	0.000
103	A	106	ALA	0	-0.004	0.003	28.195	0.002	0.002	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.755	-0.871	29.512	-0.073	-0.073	0.000	0.000	0.000	0.000
105	A	108	GLN	0	-0.052	-0.020	31.894	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	109	ASN	0	-0.046	-0.033	30.758	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.857	0.931	27.765	0.126	0.126	0.000	0.000	0.000	0.000
108	A	111	ILE	0	-0.029	0.005	23.709	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	112	ILE	0	-0.035	-0.012	23.559	0.014	0.014	0.000	0.000	0.000	0.000
110	A	113	ALA	0	0.004	-0.005	24.457	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	114	TYR	0	0.020	-0.015	24.407	0.007	0.007	0.000	0.000	0.000	0.000
112	A	115	ASN	0	-0.009	-0.025	26.920	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	116	TYR	0	-0.016	-0.018	24.854	0.002	0.002	0.000	0.000	0.000	0.000
114	A	117	PRO	0	0.026	0.022	28.842	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	118	GLN	0	0.035	0.009	28.234	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	119	GLY	0	0.019	-0.012	27.989	0.003	0.003	0.000	0.000	0.000	0.000
117	A	120	VAL	0	0.006	0.005	28.350	0.007	0.007	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.041	0.000	22.626	0.007	0.007	0.000	0.000	0.000	0.000
119	A	122	THR	0	-0.018	-0.022	23.925	0.011	0.011	0.000	0.000	0.000	0.000
120	A	123	GLN	0	-0.016	-0.029	24.205	0.011	0.011	0.000	0.000	0.000	0.000
121	A	124	THR	0	-0.078	-0.048	23.459	0.010	0.010	0.000	0.000	0.000	0.000
122	A	125	LEU	0	0.020	0.015	18.247	0.012	0.012	0.000	0.000	0.000	0.000
123	A	126	ARG	1	0.857	0.894	20.142	-0.032	-0.032	0.000	0.000	0.000	0.000
124	A	127	ALA	0	-0.008	-0.005	22.267	0.018	0.018	0.000	0.000	0.000	0.000
125	A	128	ALA	0	-0.010	-0.009	17.902	0.017	0.017	0.000	0.000	0.000	0.000
126	A	129	ALA	0	0.000	0.008	17.674	0.034	0.034	0.000	0.000	0.000	0.000
127	A	130	ALA	0	-0.059	-0.012	18.757	0.037	0.037	0.000	0.000	0.000	0.000
128	A	131	HIS	0	-0.077	-0.038	15.304	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	132	GLN	0	-0.019	-0.004	20.268	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	133	PRO	0	0.008	0.001	22.495	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.037	0.001	23.880	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.042	0.002	25.856	0.008	0.008	0.000	0.000	0.000	0.000
133	A	136	ILE	0	-0.009	-0.009	28.858	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	137	SER	0	0.038	0.017	32.596	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	ASP	-1	-0.792	-0.890	34.537	0.007	0.007	0.000	0.000	0.000	0.000
136	A	139	ILE	0	0.012	0.024	34.507	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	140	GLY	0	0.042	0.032	35.035	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	141	ILE	0	0.007	0.017	36.647	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	142	GLY	0	0.012	0.001	39.416	0.000	0.000	0.000	0.000	0.000	0.000
140	A	143	THR	0	-0.074	-0.036	37.498	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	144	PHE	0	0.053	0.013	32.827	0.001	0.001	0.000	0.000	0.000	0.000
142	A	145	VAL	0	-0.009	-0.014	32.152	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	146	ASP	-1	-0.754	-0.841	34.106	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	147	PRO	0	0.017	-0.010	33.959	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.667	0.789	36.175	0.003	0.003	0.000	0.000	0.000	0.000
146	A	149	GLN	0	-0.066	-0.033	38.589	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	150	GLN	0	0.051	0.017	35.288	0.000	0.000	0.000	0.000	0.000	0.000
148	A	151	GLY	0	-0.002	0.014	33.334	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	152	GLY	0	-0.030	-0.009	31.131	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.751	0.865	29.994	0.033	0.033	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.006	-0.013	28.949	0.003	0.003	0.000	0.000	0.000	0.000
152	A	155	ASN	0	-0.048	-0.016	29.051	0.004	0.004	0.000	0.000	0.000	0.000
153	A	156	GLU	-1	-0.860	-0.920	32.874	-0.060	-0.060	0.000	0.000	0.000	0.000
154	A	157	VAL	0	-0.044	-0.029	28.849	0.003	0.003	0.000	0.000	0.000	0.000
155	A	158	THR	0	-0.010	-0.009	27.453	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	159	LYS	1	0.901	0.953	28.582	0.071	0.071	0.000	0.000	0.000	0.000
157	A	160	GLU	-1	-0.922	-0.944	23.753	-0.051	-0.051	0.000	0.000	0.000	0.000
158	A	161	ASP	-1	-0.846	-0.895	28.033	-0.032	-0.032	0.000	0.000	0.000	0.000
159	A	162	LEU	0	-0.004	0.003	23.867	0.004	0.004	0.000	0.000	0.000	0.000
160	A	163	ILE	0	-0.022	-0.009	27.337	0.009	0.009	0.000	0.000	0.000	0.000
161	A	164	LYS	1	0.918	0.967	30.464	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	165	LEU	0	0.042	0.026	33.235	0.003	0.003	0.000	0.000	0.000	0.000
163	A	166	VAL	0	-0.075	-0.046	34.168	0.002	0.002	0.000	0.000	0.000	0.000
164	A	167	GLU	-1	-0.859	-0.926	37.321	0.013	0.013	0.000	0.000	0.000	0.000
165	A	168	PHE	0	-0.030	-0.023	35.114	0.004	0.004	0.000	0.000	0.000	0.000
166	A	169	ASP	-1	-0.919	-0.964	40.703	0.027	0.027	0.000	0.000	0.000	0.000
167	A	170	ASN	0	-0.122	-0.061	44.082	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.936	0.980	41.856	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.800	-0.867	41.094	0.002	0.002	0.000	0.000	0.000	0.000
170	A	173	TYR	0	-0.020	-0.028	36.341	0.000	0.000	0.000	0.000	0.000	0.000
171	A	174	LEU	0	-0.008	0.006	33.537	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	175	TYR	0	-0.038	-0.025	25.975	0.006	0.006	0.000	0.000	0.000	0.000
173	A	176	TYR	0	0.005	-0.026	27.515	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.959	0.981	20.916	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	178	ALA	0	0.025	0.018	21.534	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	179	ILE	0	-0.060	-0.030	17.329	0.006	0.006	0.000	0.000	0.000	0.000
177	A	180	ALA	0	0.024	0.016	14.680	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	181	PRO	0	-0.010	-0.006	13.345	-0.028	-0.028	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.770	-0.869	8.214	-0.094	-0.094	0.000	0.000	0.000	0.000
180	A	183	ILE	0	-0.025	-0.014	6.662	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	184	ALA	0	0.016	0.016	10.140	0.056	0.056	0.000	0.000	0.000	0.000
182	A	185	PHE	0	-0.003	0.001	12.486	-0.041	-0.041	0.000	0.000	0.000	0.000
183	A	186	ILE	0	0.016	-0.007	15.513	0.029	0.029	0.000	0.000	0.000	0.000
184	A	187	ARG	1	0.773	0.868	17.931	0.046	0.046	0.000	0.000	0.000	0.000
185	A	188	ALA	0	-0.014	0.006	20.777	0.017	0.017	0.000	0.000	0.000	0.000
186	A	189	THR	0	-0.006	0.004	23.267	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	190	THR	0	-0.039	-0.059	24.767	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	191	CYS	0	0.022	0.025	20.182	0.004	0.004	0.000	0.000	0.000	0.000
189	A	192	ASP	-1	-0.756	-0.865	21.971	0.099	0.099	0.000	0.000	0.000	0.000
190	A	193	SER	0	-0.025	-0.022	20.294	0.000	0.000	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.857	-0.920	18.141	0.190	0.190	0.000	0.000	0.000	0.000
192	A	195	GLY	0	0.060	0.041	17.637	0.036	0.036	0.000	0.000	0.000	0.000
193	A	196	TYR	0	-0.030	-0.001	18.627	0.003	0.003	0.000	0.000	0.000	0.000
194	A	197	ALA	0	0.035	0.016	21.019	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	198	THR	0	-0.071	-0.062	23.047	0.009	0.009	0.000	0.000	0.000	0.000
196	A	199	PHE	0	0.039	-0.015	22.323	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	200	GLU	-1	-0.770	-0.827	27.791	0.007	0.007	0.000	0.000	0.000	0.000
198	A	201	ASP	-1	-0.800	-0.890	30.102	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	202	GLU	-1	-0.820	-0.885	26.331	-0.043	-0.043	0.000	0.000	0.000	0.000
200	A	203	VAL	0	0.017	0.009	29.774	0.004	0.004	0.000	0.000	0.000	0.000
201	A	204	MET	0	-0.021	-0.007	29.347	0.003	0.003	0.000	0.000	0.000	0.000
202	A	205	TYR	0	0.002	-0.011	26.958	0.000	0.000	0.000	0.000	0.000	0.000
203	A	206	LEU	0	-0.003	0.001	25.154	0.000	0.000	0.000	0.000	0.000	0.000
204	A	207	ASP	-1	-0.754	-0.868	23.483	0.000	0.000	0.000	0.000	0.000	0.000
205	A	208	ALA	0	0.021	0.013	20.729	0.007	0.007	0.000	0.000	0.000	0.000
206	A	209	LEU	0	-0.019	-0.010	19.475	0.010	0.010	0.000	0.000	0.000	0.000
207	A	210	VAL	0	0.036	0.023	19.526	0.025	0.025	0.000	0.000	0.000	0.000
208	A	211	ILE	0	0.032	0.011	16.216	0.019	0.019	0.000	0.000	0.000	0.000
209	A	212	ALA	0	-0.019	-0.012	15.084	0.013	0.013	0.000	0.000	0.000	0.000
210	A	213	GLN	0	-0.017	-0.021	14.643	0.048	0.048	0.000	0.000	0.000	0.000
211	A	214	ALA	0	0.021	0.013	15.658	0.049	0.049	0.000	0.000	0.000	0.000
212	A	215	VAL	0	-0.029	-0.002	10.250	0.029	0.029	0.000	0.000	0.000	0.000
213	A	216	HIS	0	-0.024	-0.006	10.843	0.145	0.145	0.000	0.000	0.000	0.000
214	A	217	ASN	0	-0.055	-0.049	11.528	0.201	0.201	0.000	0.000	0.000	0.000
215	A	218	ASN	0	-0.048	-0.019	11.397	0.023	0.023	0.000	0.000	0.000	0.000
216	A	219	GLY	0	-0.043	-0.005	8.503	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	220	GLY	0	0.030	0.020	6.378	0.527	0.527	0.000	0.000	0.000	0.000
218	A	221	ILE	0	-0.069	-0.042	3.639	0.247	0.441	0.000	-0.041	-0.153	0.000
219	A	222	VAL	0	0.014	0.009	7.497	-0.212	-0.212	0.000	0.000	0.000	0.000
220	A	223	MET	0	-0.046	-0.017	8.388	0.034	0.034	0.000	0.000	0.000	0.000
221	A	224	MET	0	-0.020	-0.009	12.633	0.025	0.025	0.000	0.000	0.000	0.000
222	A	225	GLN	0	0.004	0.012	16.339	-0.028	-0.028	0.000	0.000	0.000	0.000
223	A	226	VAL	0	-0.003	-0.012	18.913	0.022	0.022	0.000	0.000	0.000	0.000
224	A	227	GLN	0	0.020	0.016	21.728	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	228	LYS	1	0.865	0.939	24.198	0.010	0.010	0.000	0.000	0.000	0.000
226	A	229	MET	0	0.009	-0.002	18.103	0.001	0.001	0.000	0.000	0.000	0.000
227	A	230	VAL	0	0.003	0.001	23.390	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	231	LYS	1	0.939	0.965	24.423	-0.047	-0.047	0.000	0.000	0.000	0.000
229	A	232	LYS	1	0.834	0.904	22.040	-0.159	-0.159	0.000	0.000	0.000	0.000
230	A	233	ALA	0	-0.026	-0.026	25.134	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	234	THR	0	-0.066	-0.041	27.262	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	235	LEU	0	0.014	0.029	25.670	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	236	HIS	0	0.049	0.014	29.638	0.010	0.010	0.000	0.000	0.000	0.000
234	A	237	PRO	0	0.062	0.027	29.311	0.000	0.000	0.000	0.000	0.000	0.000
235	A	238	LYS	1	0.938	0.960	29.530	-0.053	-0.053	0.000	0.000	0.000	0.000
236	A	239	SER	0	0.006	-0.001	30.567	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	240	VAL	0	-0.066	-0.024	24.344	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	241	ARG	1	0.878	0.954	24.775	-0.040	-0.040	0.000	0.000	0.000	0.000
239	A	242	ILE	0	0.031	0.021	18.484	0.006	0.006	0.000	0.000	0.000	0.000
240	A	243	PRO	0	0.004	0.002	19.720	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	244	GLY	0	0.071	0.018	18.308	0.011	0.011	0.000	0.000	0.000	0.000
242	A	245	TYR	0	-0.046	-0.029	15.477	0.008	0.008	0.000	0.000	0.000	0.000
243	A	246	LEU	0	-0.020	-0.003	14.182	0.076	0.076	0.000	0.000	0.000	0.000
244	A	247	VAL	0	-0.012	0.004	13.338	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.805	-0.880	8.472	0.870	0.870	0.000	0.000	0.000	0.000
246	A	249	ILE	0	-0.052	-0.036	7.085	-0.065	-0.065	0.000	0.000	0.000	0.000
247	A	250	VAL	0	0.002	0.002	11.395	0.019	0.019	0.000	0.000	0.000	0.000
248	A	251	VAL	0	-0.007	-0.002	14.155	-0.031	-0.031	0.000	0.000	0.000	0.000
249	A	252	VAL	0	-0.016	-0.021	16.367	0.022	0.022	0.000	0.000	0.000	0.000
250	A	253	ASP	-1	-0.861	-0.939	19.926	-0.122	-0.122	0.000	0.000	0.000	0.000
251	A	254	PRO	0	-0.024	-0.009	22.544	0.011	0.011	0.000	0.000	0.000	0.000
252	A	255	ASP	-1	-0.898	-0.948	25.859	-0.061	-0.061	0.000	0.000	0.000	0.000
253	A	256	GLN	0	-0.027	0.001	23.544	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	257	SER	0	-0.006	-0.012	26.673	0.007	0.007	0.000	0.000	0.000	0.000
255	A	258	GLN	0	-0.029	-0.023	28.993	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	259	LEU	0	0.002	0.009	30.372	0.000	0.000	0.000	0.000	0.000	0.000
257	A	260	TYR	0	-0.077	-0.077	26.876	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	261	GLY	0	0.005	-0.006	31.915	0.005	0.005	0.000	0.000	0.000	0.000
259	A	262	GLY	0	-0.016	0.001	32.214	0.002	0.002	0.000	0.000	0.000	0.000
260	A	263	ALA	0	-0.019	0.007	33.208	0.002	0.002	0.000	0.000	0.000	0.000
261	A	264	PRO	0	0.007	0.001	34.254	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	265	VAL	0	-0.002	-0.001	32.416	0.001	0.001	0.000	0.000	0.000	0.000
263	A	266	ASN	0	0.005	0.004	35.074	0.005	0.005	0.000	0.000	0.000	0.000
264	A	267	ARG	1	0.903	0.917	36.477	0.004	0.004	0.000	0.000	0.000	0.000
265	A	268	PHE	0	-0.008	-0.001	38.734	0.003	0.003	0.000	0.000	0.000	0.000
266	A	269	ILE	0	-0.060	-0.029	34.874	0.001	0.001	0.000	0.000	0.000	0.000
267	A	270	SER	0	-0.050	-0.042	34.599	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	271	GLY	0	0.006	0.025	35.551	0.003	0.003	0.000	0.000	0.000	0.000
269	A	272	ASP	-1	-0.885	-0.928	37.012	0.006	0.006	0.000	0.000	0.000	0.000
270	A	273	PHE	0	-0.069	-0.038	39.740	0.001	0.001	0.000	0.000	0.000	0.000
271	A	274	THR	0	-0.013	-0.005	43.069	0.000	0.000	0.000	0.000	0.000	0.000
272	A	275	LEU	0	-0.067	-0.041	45.196	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	276	ASP	-1	-0.880	-0.947	47.046	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.891	-0.941	50.847	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	278	SER	0	-0.031	-0.003	49.160	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	279	THR	0	0.040	0.028	51.309	0.000	0.000	0.000	0.000	0.000	0.000
277	A	280	LYS	1	0.845	0.899	49.936	0.019	0.019	0.000	0.000	0.000	0.000
278	A	281	LEU	0	-0.040	-0.005	54.101	0.001	0.001	0.000	0.000	0.000	0.000
279	A	282	SER	0	0.038	0.014	56.163	0.001	0.001	0.000	0.000	0.000	0.000
280	A	283	LEU	0	-0.017	-0.015	52.336	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	284	PRO	0	0.050	0.027	55.009	0.001	0.001	0.000	0.000	0.000	0.000
282	A	285	LEU	0	0.046	0.046	56.526	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	286	ASN	0	-0.011	-0.007	53.307	0.000	0.000	0.000	0.000	0.000	0.000
284	A	287	GLN	0	0.090	0.018	52.603	0.001	0.001	0.000	0.000	0.000	0.000
285	A	288	ARG	1	0.828	0.898	45.921	0.025	0.025	0.000	0.000	0.000	0.000
286	A	289	LYS	1	0.809	0.903	52.165	0.014	0.014	0.000	0.000	0.000	0.000
287	A	290	LEU	0	0.018	0.019	54.367	0.001	0.001	0.000	0.000	0.000	0.000
288	A	291	VAL	0	0.022	-0.001	51.251	0.001	0.001	0.000	0.000	0.000	0.000
289	A	292	ALA	0	0.007	0.003	50.951	0.001	0.001	0.000	0.000	0.000	0.000
290	A	293	ARG	1	0.846	0.912	52.286	0.012	0.012	0.000	0.000	0.000	0.000
291	A	294	ARG	1	0.780	0.868	55.784	0.009	0.009	0.000	0.000	0.000	0.000
292	A	295	ALA	0	0.019	0.004	50.743	0.001	0.001	0.000	0.000	0.000	0.000
293	A	296	LEU	0	0.021	0.012	52.518	0.001	0.001	0.000	0.000	0.000	0.000
294	A	297	PHE	0	0.001	0.002	53.910	0.001	0.001	0.000	0.000	0.000	0.000
295	A	298	GLU	-1	-0.813	-0.844	52.465	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	299	MET	0	-0.005	0.035	48.310	0.001	0.001	0.000	0.000	0.000	0.000
297	A	300	ARG	1	0.830	0.885	52.537	0.002	0.002	0.000	0.000	0.000	0.000
298	A	301	LYS	1	0.852	0.912	52.894	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	302	GLY	0	-0.001	-0.007	51.568	0.001	0.001	0.000	0.000	0.000	0.000
300	A	303	ALA	0	-0.054	-0.008	49.408	0.001	0.001	0.000	0.000	0.000	0.000
301	A	304	VAL	0	0.014	-0.005	42.978	0.000	0.000	0.000	0.000	0.000	0.000
302	A	305	GLY	0	0.034	0.005	44.897	0.000	0.000	0.000	0.000	0.000	0.000
303	A	306	ASN	0	-0.065	-0.033	38.136	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	307	VAL	0	-0.005	-0.005	41.737	0.000	0.000	0.000	0.000	0.000	0.000
305	A	308	GLY	0	0.058	0.042	39.798	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	309	VAL	0	-0.017	-0.021	37.633	0.000	0.000	0.000	0.000	0.000	0.000
307	A	310	GLY	0	-0.005	-0.003	40.681	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	311	ILE	0	-0.057	-0.026	43.768	0.001	0.001	0.000	0.000	0.000	0.000
309	A	312	ALA	0	0.071	0.026	46.825	0.001	0.001	0.000	0.000	0.000	0.000
310	A	313	ASP	-1	-0.792	-0.874	43.196	-0.025	-0.025	0.000	0.000	0.000	0.000
311	A	314	GLY	0	0.001	0.002	45.349	0.000	0.000	0.000	0.000	0.000	0.000
312	A	315	ILE	0	0.014	-0.001	47.062	0.001	0.001	0.000	0.000	0.000	0.000
313	A	316	GLY	0	0.028	0.019	47.585	0.001	0.001	0.000	0.000	0.000	0.000
314	A	317	LEU	0	-0.030	-0.017	48.007	0.001	0.001	0.000	0.000	0.000	0.000
315	A	318	VAL	0	0.009	0.001	50.778	0.001	0.001	0.000	0.000	0.000	0.000
316	A	319	ALA	0	0.049	0.025	51.523	0.001	0.001	0.000	0.000	0.000	0.000
317	A	320	ARG	1	0.860	0.923	51.807	0.012	0.012	0.000	0.000	0.000	0.000
318	A	321	GLU	-1	-0.891	-0.931	53.755	-0.011	-0.011	0.000	0.000	0.000	0.000
319	A	322	GLU	-1	-0.793	-0.904	56.556	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	323	GLY	0	-0.022	0.014	57.036	0.001	0.001	0.000	0.000	0.000	0.000
321	A	324	CYS	0	-0.021	-0.017	55.782	0.001	0.001	0.000	0.000	0.000	0.000
322	A	325	ALA	0	0.002	-0.008	50.770	0.000	0.000	0.000	0.000	0.000	0.000
323	A	326	ASP	-1	-0.930	-0.958	50.547	0.000	0.000	0.000	0.000	0.000	0.000
324	A	327	ASP	-1	-0.851	-0.916	52.051	0.004	0.004	0.000	0.000	0.000	0.000
325	A	328	PHE	0	-0.036	-0.016	48.195	0.000	0.000	0.000	0.000	0.000	0.000
326	A	329	ILE	0	-0.003	0.010	43.761	0.000	0.000	0.000	0.000	0.000	0.000
327	A	330	LEU	0	-0.010	0.005	43.342	0.000	0.000	0.000	0.000	0.000	0.000
328	A	331	THR	0	-0.011	-0.001	38.849	0.001	0.001	0.000	0.000	0.000	0.000
329	A	332	VAL	0	0.024	0.010	35.193	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	333	GLU	-1	-0.817	-0.907	33.405	-0.015	-0.015	0.000	0.000	0.000	0.000
331	A	334	THR	0	-0.021	-0.035	30.232	0.003	0.003	0.000	0.000	0.000	0.000
332	A	335	GLY	0	0.042	0.017	30.801	0.001	0.001	0.000	0.000	0.000	0.000
333	A	336	PRO	0	-0.030	-0.014	33.114	0.004	0.004	0.000	0.000	0.000	0.000
334	A	337	ILE	0	0.001	0.010	36.069	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	338	GLY	0	0.062	0.016	39.428	0.001	0.001	0.000	0.000	0.000	0.000
336	A	339	GLY	0	-0.003	-0.002	41.206	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	340	ILE	0	-0.051	-0.017	43.194	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	341	THR	0	0.020	0.005	43.178	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	342	SER	0	0.019	0.018	44.304	0.001	0.001	0.000	0.000	0.000	0.000
340	A	343	GLN	0	0.022	-0.013	46.197	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	344	GLY	0	0.013	0.006	47.197	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	345	ILE	0	-0.032	-0.011	45.608	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	346	ALA	0	0.024	0.009	41.733	0.001	0.001	0.000	0.000	0.000	0.000
344	A	347	PHE	0	-0.002	0.001	41.015	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	348	GLY	0	-0.011	-0.002	37.584	0.001	0.001	0.000	0.000	0.000	0.000
346	A	349	ALA	0	0.002	-0.003	35.692	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	350	ASN	0	0.023	0.009	37.777	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	351	VAL	0	0.012	0.009	39.070	0.000	0.000	0.000	0.000	0.000	0.000
349	A	352	ASN	0	0.021	0.010	41.531	0.000	0.000	0.000	0.000	0.000	0.000
350	A	353	THR	0	-0.003	0.007	37.947	0.001	0.001	0.000	0.000	0.000	0.000
351	A	354	ARG	1	0.943	0.968	41.029	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	355	ALA	0	-0.003	-0.002	37.868	0.003	0.003	0.000	0.000	0.000	0.000
353	A	356	ILE	0	-0.008	-0.001	32.229	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	357	LEU	0	-0.021	0.003	32.957	0.005	0.005	0.000	0.000	0.000	0.000
355	A	358	ASP	-1	-0.852	-0.893	27.430	0.036	0.036	0.000	0.000	0.000	0.000
356	A	359	MET	0	-0.008	0.007	25.929	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	360	THR	0	-0.032	-0.025	25.949	0.000	0.000	0.000	0.000	0.000	0.000
358	A	361	SER	0	-0.030	-0.053	28.602	0.001	0.001	0.000	0.000	0.000	0.000
359	A	362	GLN	0	-0.068	-0.023	31.604	0.002	0.002	0.000	0.000	0.000	0.000
360	A	363	PHE	0	0.021	0.003	30.023	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	364	ASP	-1	-0.796	-0.856	31.219	0.039	0.039	0.000	0.000	0.000	0.000
362	A	365	PHE	0	-0.031	-0.001	33.939	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	366	TYR	0	-0.020	-0.039	36.100	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	367	HIS	0	-0.016	-0.022	31.921	0.002	0.002	0.000	0.000	0.000	0.000
365	A	368	GLY	0	-0.006	0.013	37.225	0.000	0.000	0.000	0.000	0.000	0.000
366	A	369	GLY	0	-0.017	-0.007	39.842	0.000	0.000	0.000	0.000	0.000	0.000
367	A	370	GLY	0	-0.024	-0.016	41.026	0.000	0.000	0.000	0.000	0.000	0.000
368	A	371	LEU	0	-0.055	-0.015	39.994	0.000	0.000	0.000	0.000	0.000	0.000
369	A	372	ASP	-1	-0.806	-0.902	43.564	0.006	0.006	0.000	0.000	0.000	0.000
370	A	373	VAL	0	-0.056	-0.039	46.230	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	374	CYS	0	-0.033	0.004	42.863	0.000	0.000	0.000	0.000	0.000	0.000
372	A	375	TYR	0	0.017	-0.002	44.322	0.000	0.000	0.000	0.000	0.000	0.000
373	A	376	LEU	0	0.009	0.011	40.343	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	377	SER	0	0.005	-0.009	42.731	0.001	0.001	0.000	0.000	0.000	0.000
375	A	378	PHE	0	0.028	0.020	43.237	0.000	0.000	0.000	0.000	0.000	0.000
376	A	379	ALA	0	-0.041	-0.020	42.644	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	380	GLU	-1	-0.898	-0.946	44.729	-0.033	-0.033	0.000	0.000	0.000	0.000
378	A	381	VAL	0	0.011	0.000	46.411	0.001	0.001	0.000	0.000	0.000	0.000
379	A	382	ASP	-1	-0.736	-0.868	48.607	-0.019	-0.019	0.000	0.000	0.000	0.000
380	A	383	GLN	0	-0.044	-0.040	50.675	0.002	0.002	0.000	0.000	0.000	0.000
381	A	384	HIS	0	-0.091	-0.052	50.152	0.002	0.002	0.000	0.000	0.000	0.000
382	A	385	GLY	0	0.003	0.002	50.647	0.001	0.001	0.000	0.000	0.000	0.000
383	A	386	ASN	0	-0.042	-0.018	45.700	0.002	0.002	0.000	0.000	0.000	0.000
384	A	387	VAL	0	-0.018	-0.005	43.506	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	388	GLY	0	0.040	0.028	42.060	0.000	0.000	0.000	0.000	0.000	0.000
386	A	389	VAL	0	-0.052	-0.046	38.008	0.000	0.000	0.000	0.000	0.000	0.000
387	A	390	HIS	0	0.017	0.023	35.111	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	391	LYS	1	0.822	0.908	34.916	0.047	0.047	0.000	0.000	0.000	0.000
389	A	392	PHE	0	-0.013	-0.002	38.389	0.004	0.004	0.000	0.000	0.000	0.000
390	A	393	ASN	0	-0.024	-0.015	40.662	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	394	GLY	0	0.004	0.002	39.888	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	395	LYS	1	0.789	0.905	35.190	0.074	0.074	0.000	0.000	0.000	0.000
393	A	396	ILE	0	-0.010	-0.012	31.360	0.005	0.005	0.000	0.000	0.000	0.000
394	A	397	MET	0	-0.055	-0.028	33.635	-0.005	-0.005	0.000	0.000	0.000	0.000
395	A	398	GLY	0	0.017	0.006	31.908	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	399	THR	0	-0.014	-0.014	32.326	0.002	0.002	0.000	0.000	0.000	0.000
397	A	400	GLY	0	0.002	0.001	31.498	0.003	0.003	0.000	0.000	0.000	0.000
398	A	401	GLY	0	0.045	0.010	32.530	0.002	0.002	0.000	0.000	0.000	0.000
399	A	402	PHE	0	0.021	0.004	34.137	0.004	0.004	0.000	0.000	0.000	0.000
400	A	403	ILE	0	0.020	0.016	34.912	0.002	0.002	0.000	0.000	0.000	0.000
401	A	404	ASP	-1	-0.791	-0.901	32.819	-0.006	-0.006	0.000	0.000	0.000	0.000
402	A	405	ILE	0	0.005	0.019	35.912	0.003	0.003	0.000	0.000	0.000	0.000
403	A	406	SER	0	-0.045	-0.029	39.034	0.002	0.002	0.000	0.000	0.000	0.000
404	A	407	ALA	0	-0.021	0.003	38.962	0.000	0.000	0.000	0.000	0.000	0.000
405	A	408	THR	0	0.021	-0.010	40.170	0.000	0.000	0.000	0.000	0.000	0.000
406	A	409	SER	0	-0.019	-0.016	42.040	0.002	0.002	0.000	0.000	0.000	0.000
407	A	410	LYS	1	0.897	0.956	44.146	-0.010	-0.010	0.000	0.000	0.000	0.000
408	A	411	LYS	1	0.828	0.915	47.830	0.002	0.002	0.000	0.000	0.000	0.000
409	A	412	ILE	0	0.000	-0.001	45.024	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	413	ILE	0	-0.011	-0.008	47.283	0.000	0.000	0.000	0.000	0.000	0.000
411	A	414	PHE	0	0.012	0.015	43.639	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	415	CYS	0	-0.047	-0.017	47.317	0.001	0.001	0.000	0.000	0.000	0.000
413	A	416	GLY	0	-0.001	-0.024	47.642	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	417	THR	0	-0.067	-0.049	49.724	0.001	0.001	0.000	0.000	0.000	0.000
415	A	418	LEU	0	0.023	0.018	51.975	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	419	THR	0	0.001	-0.013	53.736	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	420	ALA	0	0.028	0.017	49.748	0.000	0.000	0.000	0.000	0.000	0.000
418	A	421	GLY	0	0.005	0.008	51.269	0.000	0.000	0.000	0.000	0.000	0.000
419	A	422	SER	0	-0.054	-0.048	52.096	0.000	0.000	0.000	0.000	0.000	0.000
420	A	423	LEU	0	0.032	0.041	53.980	0.001	0.001	0.000	0.000	0.000	0.000
421	A	424	LYS	1	0.823	0.905	55.509	0.026	0.026	0.000	0.000	0.000	0.000
422	A	425	THR	0	0.030	0.009	58.033	0.001	0.001	0.000	0.000	0.000	0.000
423	A	426	GLU	-1	-0.895	-0.934	59.674	-0.018	-0.018	0.000	0.000	0.000	0.000
424	A	427	ILE	0	-0.028	-0.011	59.468	0.000	0.000	0.000	0.000	0.000	0.000
425	A	428	ALA	0	0.008	0.006	63.635	0.000	0.000	0.000	0.000	0.000	0.000
426	A	429	ASP	-1	-0.924	-0.964	67.354	-0.011	-0.011	0.000	0.000	0.000	0.000
427	A	430	GLY	0	-0.025	-0.010	66.870	0.001	0.001	0.000	0.000	0.000	0.000
428	A	431	LYS	1	0.905	0.950	67.157	0.011	0.011	0.000	0.000	0.000	0.000
429	A	432	LEU	0	-0.022	-0.014	60.295	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	433	ASN	0	-0.035	-0.026	64.025	0.000	0.000	0.000	0.000	0.000	0.000
431	A	434	ILE	0	0.014	0.004	60.695	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	435	VAL	0	-0.005	0.016	62.203	0.000	0.000	0.000	0.000	0.000	0.000
433	A	436	GLN	0	-0.001	-0.014	59.206	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	437	GLU	-1	-0.683	-0.790	58.619	-0.021	-0.021	0.000	0.000	0.000	0.000
435	A	438	GLY	0	-0.042	-0.014	55.258	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	439	ARG	1	0.865	0.914	52.028	0.034	0.034	0.000	0.000	0.000	0.000
437	A	440	VAL	0	-0.016	-0.004	49.859	0.000	0.000	0.000	0.000	0.000	0.000
438	A	441	LYS	1	0.863	0.923	53.182	0.021	0.021	0.000	0.000	0.000	0.000
439	A	442	LYS	1	0.783	0.896	47.191	0.027	0.027	0.000	0.000	0.000	0.000
440	A	443	PHE	0	-0.001	0.015	50.351	0.000	0.000	0.000	0.000	0.000	0.000
441	A	444	ILE	0	0.037	0.011	47.981	0.001	0.001	0.000	0.000	0.000	0.000
442	A	445	ARG	1	0.895	0.929	52.553	0.018	0.018	0.000	0.000	0.000	0.000
443	A	446	GLU	-1	-0.805	-0.897	49.052	-0.017	-0.017	0.000	0.000	0.000	0.000
444	A	447	LEU	0	-0.045	0.003	44.136	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	448	PRO	0	-0.023	0.002	42.992	0.001	0.001	0.000	0.000	0.000	0.000
446	A	449	GLU	-1	-0.800	-0.900	37.321	-0.046	-0.046	0.000	0.000	0.000	0.000
447	A	450	ILE	0	0.021	0.027	41.039	0.000	0.000	0.000	0.000	0.000	0.000
448	A	451	THR	0	-0.010	-0.037	37.463	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	452	PHE	0	0.014	0.000	39.648	0.001	0.001	0.000	0.000	0.000	0.000
450	A	453	SER	0	0.039	0.023	42.448	0.000	0.000	0.000	0.000	0.000	0.000
451	A	454	GLY	0	0.047	0.022	44.845	0.002	0.002	0.000	0.000	0.000	0.000
452	A	455	LYS	1	0.844	0.900	47.756	0.005	0.005	0.000	0.000	0.000	0.000
453	A	456	ILE	0	0.004	-0.002	42.994	0.001	0.001	0.000	0.000	0.000	0.000
454	A	457	ALA	0	0.008	0.001	46.352	0.002	0.002	0.000	0.000	0.000	0.000
455	A	458	LEU	0	-0.007	0.007	47.376	0.001	0.001	0.000	0.000	0.000	0.000
456	A	459	GLU	-1	-0.812	-0.890	48.064	0.000	0.000	0.000	0.000	0.000	0.000
457	A	460	ARG	1	0.744	0.866	40.285	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	461	GLY	0	-0.027	0.004	48.003	0.001	0.001	0.000	0.000	0.000	0.000
459	A	462	LEU	0	-0.071	-0.027	45.235	0.000	0.000	0.000	0.000	0.000	0.000
460	A	463	ASP	-1	-0.799	-0.859	49.803	-0.005	-0.005	0.000	0.000	0.000	0.000
461	A	464	VAL	0	0.003	0.001	48.780	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	465	ARG	1	0.718	0.804	50.871	0.006	0.006	0.000	0.000	0.000	0.000
463	A	466	TYR	0	-0.009	-0.025	49.035	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	467	ILE	0	-0.009	-0.004	51.798	0.001	0.001	0.000	0.000	0.000	0.000
465	A	468	THR	0	-0.037	-0.034	52.332	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	469	GLU	-1	-0.813	-0.928	54.655	-0.018	-0.018	0.000	0.000	0.000	0.000
467	A	470	ARG	1	0.782	0.849	56.964	0.020	0.020	0.000	0.000	0.000	0.000
468	A	471	ALA	0	0.016	0.014	58.271	0.001	0.001	0.000	0.000	0.000	0.000
469	A	472	VAL	0	0.001	0.017	56.089	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	473	PHE	0	0.033	0.000	55.287	0.001	0.001	0.000	0.000	0.000	0.000
471	A	474	THR	0	-0.005	-0.009	55.179	0.000	0.000	0.000	0.000	0.000	0.000
472	A	475	LEU	0	-0.017	0.015	50.525	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	476	LYS	1	0.865	0.931	54.487	0.006	0.006	0.000	0.000	0.000	0.000
474	A	477	GLU	-1	-0.848	-0.944	55.286	-0.004	-0.004	0.000	0.000	0.000	0.000
475	A	478	ASP	-1	-0.906	-0.930	56.857	-0.007	-0.007	0.000	0.000	0.000	0.000
476	A	479	GLY	0	0.050	0.034	55.643	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	480	LEU	0	-0.044	-0.022	52.717	0.001	0.001	0.000	0.000	0.000	0.000
478	A	481	HIS	0	0.017	0.000	56.708	0.000	0.000	0.000	0.000	0.000	0.000
479	A	482	LEU	0	-0.035	-0.019	59.110	0.000	0.000	0.000	0.000	0.000	0.000
480	A	483	ILE	0	-0.015	-0.028	58.492	0.001	0.001	0.000	0.000	0.000	0.000
481	A	484	GLU	-1	-0.784	-0.870	60.601	-0.008	-0.008	0.000	0.000	0.000	0.000
482	A	485	ILE	0	0.037	0.017	61.769	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	486	ALA	0	0.029	0.021	61.918	0.001	0.001	0.000	0.000	0.000	0.000
484	A	487	PRO	0	0.005	0.003	63.899	0.000	0.000	0.000	0.000	0.000	0.000
485	A	488	GLY	0	-0.008	-0.013	66.349	0.000	0.000	0.000	0.000	0.000	0.000
486	A	489	VAL	0	-0.031	0.006	63.236	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	490	ASP	-1	-0.823	-0.902	66.471	-0.012	-0.012	0.000	0.000	0.000	0.000
488	A	491	LEU	0	0.010	0.000	65.104	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	492	GLN	0	-0.041	-0.035	65.449	0.000	0.000	0.000	0.000	0.000	0.000
490	A	493	LYS	1	0.899	0.919	65.930	0.013	0.013	0.000	0.000	0.000	0.000
491	A	494	ASP	-1	-0.851	-0.913	63.377	-0.017	-0.017	0.000	0.000	0.000	0.000
492	A	495	ILE	0	-0.014	-0.017	60.222	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	496	LEU	0	-0.005	0.003	60.972	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	497	ASP	-1	-0.855	-0.914	61.949	-0.016	-0.016	0.000	0.000	0.000	0.000
495	A	498	LYS	1	0.791	0.902	59.019	0.019	0.019	0.000	0.000	0.000	0.000
496	A	499	MET	0	-0.012	0.017	56.444	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	500	ASP	-1	-0.868	-0.912	55.175	-0.023	-0.023	0.000	0.000	0.000	0.000
498	A	501	PHE	0	-0.017	-0.020	53.562	0.000	0.000	0.000	0.000	0.000	0.000
499	A	502	THR	0	0.005	0.002	58.183	0.000	0.000	0.000	0.000	0.000	0.000
500	A	503	PRO	0	-0.008	0.013	59.055	0.000	0.000	0.000	0.000	0.000	0.000
501	A	504	VAL	0	0.042	0.023	60.424	0.000	0.000	0.000	0.000	0.000	0.000
502	A	505	ILE	0	-0.024	-0.016	62.388	0.000	0.000	0.000	0.000	0.000	0.000
503	A	506	SER	0	0.008	0.015	63.566	0.001	0.001	0.000	0.000	0.000	0.000
504	A	507	PRO	0	0.011	-0.007	65.442	0.000	0.000	0.000	0.000	0.000	0.000
505	A	508	GLU	-1	-0.979	-0.990	66.355	-0.003	-0.003	0.000	0.000	0.000	0.000
506	A	509	LEU	0	-0.079	-0.015	64.594	0.000	0.000	0.000	0.000	0.000	0.000
507	A	510	LYS	1	0.889	0.946	62.918	0.007	0.007	0.000	0.000	0.000	0.000
508	A	511	LEU	0	0.016	-0.009	65.882	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	512	MET	0	-0.086	-0.033	58.851	0.000	0.000	0.000	0.000	0.000	0.000
510	A	513	ASP	-1	-0.781	-0.875	63.036	-0.007	-0.007	0.000	0.000	0.000	0.000
511	A	514	GLU	-1	-0.823	-0.934	64.170	-0.008	-0.008	0.000	0.000	0.000	0.000
512	A	515	ARG	1	0.814	0.880	63.799	0.005	0.005	0.000	0.000	0.000	0.000
513	A	516	LEU	0	-0.054	-0.017	58.826	0.000	0.000	0.000	0.000	0.000	0.000
514	A	517	PHE	0	-0.034	-0.026	61.200	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	518	ILE	0	0.030	0.017	63.680	0.000	0.000	0.000	0.000	0.000	0.000
516	A	519	ASP	-1	-0.943	-0.963	61.795	-0.014	-0.014	0.000	0.000	0.000	0.000
517	A	520	ALA	0	-0.016	-0.021	63.839	0.000	0.000	0.000	0.000	0.000	0.000
518	A	521	ALA	0	0.003	0.013	61.980	0.000	0.000	0.000	0.000	0.000	0.000
519	A	522	MET	0	-0.048	-0.028	60.352	0.000	0.000	0.000	0.000	0.000	0.000
520	A	523	GLY	0	-0.013	0.004	63.072	0.000	0.000	0.000	0.000	0.000	0.000
521	A	524	PHE	0	-0.058	-0.033	56.685	0.001	0.001	0.000	0.000	0.000	0.000
522	A	525	VAL	0	0.021	0.011	60.704	0.000	0.000	0.000	0.000	0.000	0.000
523	A	526	LEU	0	-0.012	0.001	54.309	0.000	0.000	0.000	0.000	0.000	0.000
524	A	527	PRO	0	-0.017	-0.006	57.879	0.001	0.001	0.000	0.000	0.000	0.000
525	A	528	GLU	-1	-0.901	-0.946	57.140	0.006	0.006	0.000	0.000	0.000	0.000
526	A	529	ALA	0	-0.020	-0.004	56.211	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:VAL)